Rhodamine and functionalised azobenzene condensed fluorescent novel receptor for the selective and sensitive detection of Hg: a combined experimental and theoretical study.

Rhodamine dye has a high absorption coefficient, fluorescence quantum yield, photostability, and extended wavelengths that make it a promising fluorescent probe. A rhodamine and functionalised azobenzene condensed novel chemosensor L has been reported for the first time to detect Hg in aqueous ethanol optically in this investigation. Chemosensor L's fluorescence activation in response to Hg is due to the suppression of PET and CHEF processes and the change from spirolactam to ring-opened amide.

1,3,4-Thiadiazole Derivatives as VEGFR-2 Inhibitors and Its Molecular Insight for Cancer Therapy.

Vascular endothelial growth factor receptor-2 (VEGFR-2) plays a pivotal role in tumor angiogenesis, progression, and metastasis by modulating cell proliferation, migration, and survival via VEGF-mediated signaling. Despite the therapeutic success of current VEGFR-2 inhibitors, their clinical utility is often constrained by acquired resistance, off-target toxicities, and suboptimal selectivity. The 1,3,4-thiadiazole (TDA) scaffold has emerged as a privileged moiety in cancer drug discovery due to its mesoionic character, structural diversity, and molecular pharmacology.

Discovery of novel 1,3,4-oxadiazole derivatives as anticancer agents targeting thymidine phosphorylase: pharmacophore modelling, virtual screening, molecular docking, ADMET and DFT analysis.

Thymidine phosphorylase (TP) is a key enzyme involved in angiogenesis, tumour growth and closely linked to cancer progression and metastasis. This study represents the first comprehensive 3D-QSAR pharmacophore-based approach to identifying potential 1,3,4-oxadiazole derivatives as targeted TPIs for anticancer therapy. A dataset of 76 analogues with an experimental IC values was used to develop pharmacophore models.

Discovery of newer 1,3,4-Oxadiazole clubbed Isoindoline-1,3-dione derivatives as potential anticancer agents: Design, machine learning, synthesis, molecular docking, ADMET, DFT and MD simulation.

Cancer remains to be the second leading cause of death, since the available drugs and therapies may get failure due to the early-stage drug resistance, metastasis, poor pharmacokinetics, and toxic effects. This gap can be fulfilled by designing potential anticancer agent with the Phthalimide as a prime scaffold. The robust and reliable pharmacophore model was used for the designing of newer Phthalimide derivatives.

Exploring QSTR and q-RASTR modeling of agrochemical toxicity on cabbage for environmental safety and human health.

Cabbage is a widely consumed vegetable in the human diet because of its low cost, broad availability and high nutritional value. The rising use of pesticides in food production creates a need to assess vegetable toxicity, which primarily results from residues in food products and environmental exposure. The study aims to offer exploration of vegetable toxicity in cabbage with the help of reliable QSTR and q-RASTR models.